GENERAL INFO

Title: 000214785
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127769
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H12N2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -649.299170914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0791 1.6637 -0.2498 2.6745

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7917 -85.9442 -95.6640 -5.3826 4.1356 -5.0902

JOB |

Energies

Energy Value Units
SCF Done: -649.299170219 Eh
Zero-point correction 0.223486 Eh
Thermal correction to Energy 0.235732 Eh
Thermal correction to Enthalpy 0.236676 Eh
Thermal correction to Gibbs Free Energy 0.185320 Eh
Sum of electronic and zero-point Energies -649.075685 Eh
Sum of electronic and thermal Energies -649.063438 Eh
Sum of electronic and thermal Enthalpies -649.062494 Eh
Sum of electronic and thermal Free Energies -649.113850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0913 -1.6644 -0.0909 2.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7692 -85.1746 -96.6397 -5.9428 -3.3414 4.0569

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